WebMO Job Summary
535865: C4H9Cl isobutylchloride, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
9
Cl
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-618.054308524 Hartree
ZPE
0.124066 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-617.923689 Hartree
Enthalpy
-617.922744 Hartree
Free Energy
-617.960539 Hartree
C
v
22.705 cal/mol-K
Entropy
79.546 cal/mol-K
Dipole Moment
2.2949 Debye
Server
batch (548918)
CPU time
894.7 sec
Geometry Sequence Energies
Step
Energy
0
-618.049609891
1
-618.053466428
2
-618.054085119
3
-618.054278131
4
-618.054306290
5
-618.054308524
6
-618.054308524
7
-618.054308524
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.46006
0.24884081640
b
2.09563
0.06990269248
c
1.75490
0.05853716307
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
111.9277
1.7784
2
A
212.6233
1.5705
3
A
225.6089
0.6154
4
A
253.3384
0.2621
5
A
333.4188
1.2452
6
A
403.6107
1.7161
7
A
424.1243
1.4281
8
A
729.1685
42.8360
9
A
822.5210
4.3697
10
A
893.1529
3.7845
11
A
943.5667
6.4804
12
A
961.7745
6.7052
13
A
978.0959
0.1186
14
A
1121.1788
1.6762
15
A
1145.1921
0.7408
16
A
1206.3370
2.9794
17
A
1259.2037
2.0643
18
A
1312.0559
27.2209
19
A
1372.3428
6.0025
20
A
1396.5344
2.5719
21
A
1430.4693
4.6604
22
A
1449.3114
6.1527
23
A
1506.8000
2.8121
24
A
1520.1230
0.6572
25
A
1524.9709
3.1836
26
A
1534.1463
5.5465
27
A
1541.5754
11.2927
28
A
3040.9769
21.7591
29
A
3041.5372
3.3033
30
A
3048.0170
27.4060
31
A
3092.8924
20.2423
32
A
3104.9595
11.4176
33
A
3110.0807
44.5714
34
A
3118.4576
39.5459
35
A
3135.9268
18.7552
36
A
3152.6807
17.9859
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN